1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid

C12H18N2O2S2 — CID 79654184

IUPAC1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCC(Sc2nccs2)C1
InChIInChI=1S/C12H18N2O2S2/c1-2-5-14-12(10(15)16)4-3-9(8-12)18-11-13-6-7-17-11/h6-7,9,14H,2-5,8H2,1H3,(H,15,16)
InChIKeySBSZNNFUMKGAMM-UHFFFAOYSA-N
MW286.42 g/mol
LogP2.61
Rot. Bonds6

About 1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid

1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid (PubChem CID 79654184) has the molecular formula C12H18N2O2S2 and a molecular weight of 286.42 g/mol. Its IUPAC name is 1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid.

Molecular Properties

Compound Name1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid
PubChem CID79654184
Molecular FormulaC12H18N2O2S2
Molecular Weight286.42 g/mol
Exact Mass286.08
IUPAC Name1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid
SMILESCCCNC1(C(=O)O)CCC(Sc2nccs2)C1
InChIInChI=1S/C12H18N2O2S2/c1-2-5-14-12(10(15)16)4-3-9(8-12)18-11-13-6-7-17-11/h6-7,9,14H,2-5,8H2,1H3,(H,15,16)
InChIKeySBSZNNFUMKGAMM-UHFFFAOYSA-N
XLogP2.61
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.42
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiazol_SC_A(3)', 'substructure': 'N/A'}

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Related Compounds

1-(propylamino)-3-thiophen-2-ylsulfanylcyclopentane-1-carboxylic acid
CID 79653828
ethyl 1-(ethylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate
CID 79653635
3-[(4-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634311
methyl 1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylate
CID 79654258
1-(cyclopropylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclohexane-1-carboxamide
CID 79635302
3-[(4-ethyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-1-(propylamino)cyclopentane-1-carboxylic acid
CID 79646468
1-(ethylamino)-3-(5-methylpyrimidin-2-yl)sulfanylcyclopentane-1-carboxylic acid
CID 79654188
methyl 3-phenylsulfanyl-1-(propylamino)cyclopentane-1-carboxylate
CID 79653522
3-(1-methyltetrazol-5-yl)sulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634793
[1-(propylamino)-3-(1,3,4-thiadiazol-2-ylsulfanyl)cyclopentyl]methanol
CID 79647829
4,4-dimethyl-N-propyl-2-(1,3-thiazol-2-ylsulfanyl)cyclohexan-1-amine
CID 64627899
3-propan-2-ylsulfanyl-1-(propylamino)cyclohexane-1-carboxylic acid
CID 79634817

Frequently Asked Questions

What is the IUPAC name of 1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid?
The IUPAC name of 1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid (CID 79654184) is 1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid.
What is the SMILES notation for 1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid?
The canonical SMILES for 1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid is CCCNC1(C(=O)O)CCC(Sc2nccs2)C1.
What is the InChIKey of 1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid?
The InChIKey is SBSZNNFUMKGAMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S2/c1-2-5-14-12(10(15)16)4-3-9(8-12)18-11-13-6-7-17-11/h6-7,9,14H,2-5,8H2,1H3,(H,15,16).
What are the key properties of 1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid?
1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid has a molecular weight of 286.42 g/mol, XLogP of 2.61, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(propylamino)-3-(1,3-thiazol-2-ylsulfanyl)cyclopentane-1-carboxylic acid is sourced from PubChem (CID 79654184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).